methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate

C22H16ClN3O3S — CID 40983140

IUPACmethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C22H16ClN3O3S/c1-29-21(28)16-6-4-15(5-7-16)20(27)26(13-14-3-2-10-24-12-14)22-25-18-9-8-17(23)11-19(18)30-22/h2-12H,13H2,1H3
InChIKeyWAIACIUNBCRBSA-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.98
Rot. Bonds5

About methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate

methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate (PubChem CID 40983140) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
PubChem CID40983140
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Namemethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C22H16ClN3O3S/c1-29-21(28)16-6-4-15(5-7-16)20(27)26(13-14-3-2-10-24-12-14)22-25-18-9-8-17(23)11-19(18)30-22/h2-12H,13H2,1H3
InChIKeyWAIACIUNBCRBSA-UHFFFAOYSA-N
XLogP4.98
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate with MolForge

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 18572499
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40508187
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983145
methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 40995972
4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 18587406
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)quinoxaline-2-carboxamide
CID 43967669
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983165
ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43965919
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43966998
4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40982958
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319065
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 41110353

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate (CID 40983140) is methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?
The InChIKey is WAIACIUNBCRBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-29-21(28)16-6-4-15(5-7-16)20(27)26(13-14-3-2-10-24-12-14)22-25-18-9-8-17(23)11-19(18)30-22/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?
methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate has a molecular weight of 437.91 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate is sourced from PubChem (CID 40983140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).